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CAS 57576-44-0 Aclarubicin molecular structure lightbox
CAS RN: 57576-44-0

Aclarubicin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS57576-44-0
  • Purity/Analytical Methods: >99.0%
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57576-44-0 / methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Standard CAS: 57576-44-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57576-44-0
Multi CAS
Yes
Molecular Formula
C42H53NO15
Molecular Weight
811.900000
Exact Mass
811.341520
InChI
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
InChIKey
USZYSDMBJDPRIF-SVEJIMAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
9
H-bond acceptors
16
H-bond donors
4
Molar refractivity
201.23
TPSA
217.05

LogP / Solubility

WLOGP
3.16
MLOGP
2.85
XLogP3
3.8
Consensus LogP
3.27
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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